| SpectraBase Compound ID | L26v5bXXvf7 |
|---|---|
| InChI | InChI=1S/C99H160O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-45-46-47-49-51-52-54-56-59-61-64-67-70-73-76-79-82-85-97(102)109-88-94(100)89-111-116(105,106)112-90-95(101)91-113-117(107,108)114-93-96(115-99(104)87-84-81-78-75-72-69-66-63-58-33-30-27-24-21-18-15-12-9-6-3)92-110-98(103)86-83-80-77-74-71-68-65-62-60-57-55-53-50-48-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,45-46,50,53,58,63,69,72,78,81,94-96,100-101H,4-6,13-15,22-24,31-33,38-39,44,47-49,51-52,54-57,59-62,64-68,70-71,73-77,79-80,82-93H2,1-3H3,(H,105,106)(H,107,108)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,46-45-,53-50-,63-58-,72-69-,81-78- |
| InChIKey | IHGJVYLPNKZSNK-SBZIDDAVNA-N |
| Mol Weight | 1668.3 g/mol |
| Molecular Formula | C99H160O16P2 |
| Exact Mass | 1667.118163 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7GucdPnPPzU |
|---|---|
| Name | MLCL 22:6_32:6_36:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1667.118163052 u |
| Formula | C99H160O16P2 |
| InChI | InChI=1S/C99H160O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-45-46-47-49-51-52-54-56-59-61-64-67-70-73-76-79-82-85-97(102)109-88-94(100)89-111-116(105,106)112-90-95(101)91-113-117(107,108)114-93-96(115-99(104)87-84-81-78-75-72-69-66-63-58-33-30-27-24-21-18-15-12-9-6-3)92-110-98(103)86-83-80-77-74-71-68-65-62-60-57-55-53-50-48-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,45-46,50,53,58,63,69,72,78,81,94-96,100-101H,4-6,13-15,22-24,31-33,38-39,44,47-49,51-52,54-57,59-62,64-68,70-71,73-77,79-80,82-93H2,1-3H3,(H,105,106)(H,107,108)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,46-45-,53-50-,63-58-,72-69-,81-78- |
| InChIKey | IHGJVYLPNKZSNK-SBZIDDAVNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |